1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

C36H22F12N4O2 — CID 148615789

IUPAC1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESNc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(N)cc5C(F)(F)F)c(C(F)(F)F)c4)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C36H22F12N4O2/c37-33(38,39)27-13-19(49)5-9-23(27)25-11-7-21(15-29(25)35(43,44)45)51-31(53)17-1-2-18(4-3-17)32(54)52-22-8-12-26(30(16-22)36(46,47)48)24-10-6-20(50)14-28(24)34(40,41)42/h1-16H,49-50H2,(H,51,53)(H,52,54)
InChIKeyNFGUFMSZDCRGGY-UHFFFAOYSA-N
MW770.57 g/mol
LogP10.76
Rot. Bonds6

About 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 148615789) has the molecular formula C36H22F12N4O2 and a molecular weight of 770.57 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID148615789
Molecular FormulaC36H22F12N4O2
Molecular Weight770.57 g/mol
Exact Mass770.16
IUPAC Name1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESNc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(N)cc5C(F)(F)F)c(C(F)(F)F)c4)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C36H22F12N4O2/c37-33(38,39)27-13-19(49)5-9-23(27)25-11-7-21(15-29(25)35(43,44)45)51-31(53)17-1-2-18(4-3-17)32(54)52-22-8-12-26(30(16-22)36(46,47)48)24-10-6-20(50)14-28(24)34(40,41)42/h1-16H,49-50H2,(H,51,53)(H,52,54)
InChIKeyNFGUFMSZDCRGGY-UHFFFAOYSA-N
XLogP10.76
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.57
LogP ≤ 510.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
CID 142377854
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
N-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
1-N-[4-amino-2-(trifluoromethyl)phenyl]-4-N-[4-[[4-[[4-amino-2-(trifluoromethyl)phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)benzene-1,4-dicarboxamide
CID 175351009
4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
CID 135301185
4-N-[4-amino-2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 150605694
2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
CID 126500560
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
CID 143543056
4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 166945581

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (CID 148615789) is 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is Nc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(N)cc5C(F)(F)F)c(C(F)(F)F)c4)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is NFGUFMSZDCRGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F12N4O2/c37-33(38,39)27-13-19(49)5-9-23(27)25-11-7-21(15-29(25)35(43,44)45)51-31(53)17-1-2-18(4-3-17)32(54)52-22-8-12-26(30(16-22)36(46,47)48)24-10-6-20(50)14-28(24)34(40,41)42/h1-16H,49-50H2,(H,51,53)(H,52,54).
What are the key properties of 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 770.57 g/mol, XLogP of 10.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 148615789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).